2 # CMake project file for UNRES with MD for single chains
5 enable_language (Fortran)
7 #================================
8 # Set source file lists
9 #================================
103 set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
117 energy_p_new_barrier.F
118 energy_p_new-sep_barrier.F
169 #================================================
170 # Set compiler flags for different sourcefiles
171 #================================================
172 if (Fortran_COMPILER_NAME STREQUAL "ifort")
173 set(FFLAGS0 "-ip -w -mcmodel=medium -shared-intel" )
174 # set(FFLAGS1 "-w -g -d2 -CA -CB" )
175 # set(FFLAGS2 "-w -g -00 ")
176 set(FFLAGS3 "-w -ipo -mcmodel=medium -shared-intel" )
177 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
178 set(FFLAGS0 "-std=legacy -I. -mcmodel=medium" )
179 # set(FFLAGS1 "-std=legacy -g -I. " )
180 # set(FFLAGS2 "-std=legacy -I. ")
181 set(FFLAGS3 "-std=legacy -I. -mcmodel=medium" )
182 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
183 set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays -I. " )
184 set(FFLAGS3 "-mcmodel=medium -Mlarge_arrays -I. " )
186 set(FFLAGS0 "-I. -mcmodel=medium" )
187 set(FFLAGS3 "-I. -mcmodel=medium" )
188 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
191 # Add MPI compiler flags
193 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
194 # set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
195 # set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
196 set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
197 endif(UNRES_WITH_MPI)
199 set_property(SOURCE ${UNRES_MDM_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
200 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
201 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
202 set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
204 #=========================================
205 # Settings for GAB force field
206 #=========================================
207 if(UNRES_MD_FF STREQUAL "GAB" )
208 # set preprocesor flags
209 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
211 #=========================================
212 # Settings for E0LL2Y force field
213 #=========================================
214 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
215 # set preprocesor flags
216 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
217 elseif(UNRES_MD_FF STREQUAL "4P")
218 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
219 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
220 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" )
221 endif(UNRES_MD_FF STREQUAL "GAB")
224 #=========================================
225 # System specific flags
226 #=========================================
227 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
228 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
229 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
232 #=========================================
233 # Compiler specific flags
234 #=========================================
236 if (Fortran_COMPILER_NAME STREQUAL "ifort")
237 # Add ifort preprocessor flags
238 set(CPPFLAGS "${CPPFLAGS} -DPGI")
239 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
240 # Add new gfortran flags
241 set(CPPFLAGS "${CPPFLAGS} -DG77")
242 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
243 # Add old gfortran flags
244 set(CPPFLAGS "${CPPFLAGS} -DG77")
245 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
246 set(CPPFLAGS "${CPPFLAGS} -DPGI")
247 FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
248 list(APPEND UNRES_MDM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
249 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
252 #=========================================
253 # Add MPI preprocessor flags
254 #=========================================
256 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
257 endif(UNRES_WITH_MPI)
260 #=========================================
261 # add 64-bit specific preprocessor flags
262 #=========================================
263 if (architektura STREQUAL "64")
264 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
265 endif (architektura STREQUAL "64")
269 # Apply preprocesor flags to *.F files
270 set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
272 # Apply preprocesor flags to proc_proc.c
273 #set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" )
276 #========================================
277 # Setting binary name
278 #========================================
281 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
284 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
285 endif(UNRES_WITH_MPI)
287 #=========================================
288 # cinfo.f workaround for cmake
289 #=========================================
290 # get the current date
293 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
295 "C CMake generated file
297 include 'COMMON.IOUNITS'
298 write(iout,*)'++++ Compile info ++++'
299 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
302 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
303 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
304 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
305 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
306 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
307 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
308 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
311 " write(iout,*)'++++ End of compile info ++++'
317 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
319 #=========================================
320 # Set full unres MD-M sources
321 #=========================================
322 set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
324 #=========================================
326 #=========================================
327 add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
328 set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
329 set_property(TARGET UNRES_BIN-MD-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
330 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
332 #=========================================
334 #=========================================
335 # link MPI library (libmpich.a)
337 target_link_libraries( UNRES_BIN-MD-M ${MPI_Fortran_LIBRARIES} )
338 endif(UNRES_WITH_MPI)
340 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
341 target_link_libraries( UNRES_BIN-MD-M xdrf )
343 #=========================================
345 #=========================================
346 install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
348 #=========================================
350 #=========================================
352 #=========================================
353 # Generate data test files
354 #=========================================
356 #=========================================
358 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
362 #-----------------------------------------------------------------------------
363 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
364 #-----------------------------------------------------------------------------
365 DD=${CMAKE_SOURCE_DIR}/PARAM
366 export BONDPAR=$DD/bond.parm
367 export THETPAR=$DD/thetaml.5parm
368 export ROTPAR=$DD/scgauss.parm
369 export TORPAR=$DD/torsion_631Gdp.parm
370 export TORDPAR=$DD/torsion_double_631Gdp.parm
371 export ELEPAR=$DD/electr_631Gdp.parm
372 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
373 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
374 export SCPPAR=$DD/scp.parm
375 export SCCORPAR=$DD/sccor_pdb_shelly.dat
376 export PATTERN=$DD/patterns.cart
377 #-----------------------------------------------------------------------------
382 # File permissions workaround
384 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
385 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
386 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
391 #=========================================
393 #=========================================
395 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
397 SEED=-1111333 MD ONE_LETTER rescale_mode=2
398 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
399 reset_moment=1000 reset_vel=1000
400 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
401 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
402 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
403 WVDWPP=0.11371 WHPB=1.00000 &
404 CUTOFF=7.00000 WCORR4=0.00000
409 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
411 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
413 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
415 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
419 if(UNRES_CSA_FF STREQUAL "4P")
421 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_4P.inp
422 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
424 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.inp
425 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
427 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.CSA.native.int
428 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
431 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
432 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
433 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
437 #=========================================
439 #=========================================
441 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
446 #-----------------------------------------------------------------------------
447 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
448 #-----------------------------------------------------------------------------
449 DD=${CMAKE_SOURCE_DIR}/PARAM
450 export BONDPAR=$DD/bond.parm
451 export THETPAR=$DD/thetaml.5parm
452 export ROTPAR=$DD/scgauss.parm
453 export TORPAR=$DD/torsion_631Gdp.parm
454 export TORDPAR=$DD/torsion_double_631Gdp.parm
455 export ELEPAR=$DD/electr_631Gdp.parm
456 export SIDEPAR=$DD/sc_GB_opt.4P5_iter33_3r
457 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
458 #export SCCORPAR=$DD/rotcorr_AM1.parm
459 export SCCORPAR=$DD/sccor_am1_pawel.dat
460 export SCPPAR=$DD/scp.parm
461 export PATTERN=$DD/patterns.cart
463 #-----------------------------------------------------------------------------
464 echo CTEST_FULL_OUTPUT
466 ./csa_energy_check.sh $1
470 # File permissions workaround
472 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
473 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
474 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
476 endif(UNRES_CSA_FF STREQUAL "4P")
478 if(UNRES_CSA_FF STREQUAL "E0LL2Y")
480 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa.inp
481 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
483 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.inp
484 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
486 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
487 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
490 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
491 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
492 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
496 #=========================================
498 #=========================================
500 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
505 #-----------------------------------------------------------------------------
506 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
507 #-----------------------------------------------------------------------------
508 DD=${CMAKE_SOURCE_DIR}/PARAM
509 export BONDPAR=$DD/bond_AM1_ext_dum.parm
510 export THETPAR=$DD/theta_abinitio_old_ext.parm
511 export THETPARPDB=$DD/thetaml_ext.5parm
512 export ROTPARPDB=$DD/scgauss_ext.parm
513 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
514 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
515 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
516 export ELEPAR=$DD/electr_631Gdp_ext.parm
517 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
518 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
519 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
520 export SCPPAR=$DD/scp_ext.parm
521 export PATTERN=$DD/patterns.cart
522 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
524 #-----------------------------------------------------------------------------
525 echo CTEST_FULL_OUTPUT
526 $UNRES_BIN |grep -v GenSide
527 ./csa_energy_check.sh $1
531 # File permissions workaround
533 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
534 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
535 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
537 endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
541 if(UNRES_MD_FF STREQUAL "E0LL2Y")
543 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
544 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
546 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
547 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
549 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE_m.inp
550 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
552 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
553 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
555 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
556 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
558 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
559 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
561 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
562 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
564 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
565 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
567 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
568 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
570 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
571 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
574 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
575 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
577 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
578 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
580 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
581 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
583 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
584 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
586 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
587 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
589 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
590 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
592 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ber.inp
593 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
595 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ene.inp
596 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
598 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-lang.inp
599 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
601 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-micro.inp
602 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
604 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-min.inp
605 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
607 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
608 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
609 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
612 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
613 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
614 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
617 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
618 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
619 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
622 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_plot.py
623 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
624 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
627 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
628 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
630 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
631 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
633 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-checkgrad.inp
634 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
636 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
637 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
640 #=========================================
641 # test_prota_E0LL2Y.sh
642 #=========================================
644 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
649 #-----------------------------------------------------------------------------
650 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
651 #-----------------------------------------------------------------------------
652 DD=${CMAKE_SOURCE_DIR}/PARAM
653 export BONDPAR=$DD/bond_AM1_ext_dum.parm
654 export THETPAR=$DD/theta_abinitio_old_ext.parm
655 export THETPARPDB=$DD/thetaml_ext.5parm
656 export ROTPARPDB=$DD/scgauss_ext.parm
657 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
658 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
659 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
660 export ELEPAR=$DD/electr_631Gdp_ext.parm
661 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
662 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
663 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
664 export SCPPAR=$DD/scp_ext.parm
665 export PATTERN=$DD/patterns.cart
666 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
667 #-----------------------------------------------------------------------------
668 echo CTEST_FULL_OUTPUT
670 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
673 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
674 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
675 MESSAGE (STATUS "LAM MPI library detected")
676 set (boot_lam "-boot")
686 set (mpiexec "mpirun")
689 set (mpiexec "mpiexec")
694 # File permissions workaround
696 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
697 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
698 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
701 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
706 #-----------------------------------------------------------------------------
707 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
708 #-----------------------------------------------------------------------------
709 DD=${CMAKE_SOURCE_DIR}/PARAM
710 export BONDPAR=$DD/bond_AM1_ext_dum.parm
711 export THETPAR=$DD/theta_abinitio_old_ext.parm
712 export THETPARPDB=$DD/thetaml_ext.5parm
713 export ROTPARPDB=$DD/scgauss_ext.parm
714 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
715 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
716 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
717 export ELEPAR=$DD/electr_631Gdp_ext.parm
718 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
719 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
720 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
721 export SCPPAR=$DD/scp_ext.parm
722 export PATTERN=$DD/patterns.cart
723 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
724 #-----------------------------------------------------------------------------
725 echo CTEST_FULL_OUTPUT
726 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
727 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
731 # File permissions workaround
733 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
734 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
735 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
739 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
745 if(NOT UNRES_WITH_MPI)
747 if(UNRES_MD_FF STREQUAL "GAB")
748 add_test(NAME UNRES_M_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
749 endif(UNRES_MD_FF STREQUAL "GAB")
751 if(UNRES_MD_FF STREQUAL "E0LL2Y")
752 add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
753 add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
754 add_test(NAME UNRES_M_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
755 add_test(NAME UNRES_M_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
756 add_test(NAME UNRES_M_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
757 add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
758 add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
760 # add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
761 add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
762 add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ene 1 )
763 add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-checkgrad 1 )
764 add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-min 1 )
765 add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-micro 1 )
766 add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ber 1 )
767 add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-lang 1 )
768 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
770 else(NOT UNRES_WITH_MPI)
772 if(UNRES_CSA_FF STREQUAL "4P")
773 add_test(NAME UNRES_CSA_global COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_4P )
774 add_test(NAME UNRES_CSA_local COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_local_4P )
775 endif(UNRES_CSA_FF STREQUAL "4P")
777 if(UNRES_CSA_FF STREQUAL "E0LL2Y")
778 add_test(NAME UNRES_CSA_global_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa )
779 add_test(NAME UNRES_CSA_local_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa_local )
780 endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
782 if(UNRES_MD_FF STREQUAL "GAB")
783 add_test(NAME UNRES_M_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
784 endif(UNRES_MD_FF STREQUAL "GAB")
786 if(UNRES_MD_FF STREQUAL "E0LL2Y")
787 # no NH in src_MD-M code
788 add_test(NAME UNRES_M_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 2 )
789 add_test(NAME UNRES_M_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
790 add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
791 add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
792 add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
793 add_test(NAME UNRES_M_CHECKGRAD1_homology COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh Ts866_checkgrad_full 1 )
794 add_test(NAME UNRES_M_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
795 add_test(NAME UNRES_M_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
796 add_test(NAME UNRES_M_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
797 add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1l2y_micro 2 2 )
798 add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
799 # no NH in src_MD-M code
800 ## add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
801 add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
802 add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
803 add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
805 add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
806 add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
807 add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
808 add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
809 add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
810 # add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
811 # add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
812 # add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
813 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
815 endif(NOT UNRES_WITH_MPI)